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Er3In3Ni2Au

Alexandria ALEX

Alex-ID: agm035914744 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Er3In3Ni2Au
Alex-ID
agm035914744
Elements
4
Sites
9
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
187.41
ų
Cell a
7.6496
Å
Cell b
7.6496
Å
Cell c
3.6981
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3In3Ni2Au
Er
3.00 · 33.3%
In
3.00 · 33.3%
Ni
2.00 · 22.2%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6113
eV/atom
Corrected total energy
-42.2381
eV
Raw total energy
-42.2381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Er3In3Ni2Au

Computed at

2024-10-15 15:12:39.313370

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm035914744).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm035914744
data_agm035914744
_cell_length_a     7.64959
_cell_length_b     7.64959
_cell_length_c     3.69814
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       187.40864
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Er1 Er 0.64794 0.91565 0.50000 1.00000
  Er2 Er 0.08435 0.73229 0.50000 1.00000
  Er3 Er 0.26771 0.35206 0.50000 1.00000
  In1 In 0.92094 0.33639 0.00000 1.00000
  In2 In 0.66361 0.58455 0.00000 1.00000
  In3 In 0.41545 0.07906 0.00000 1.00000
  Ni1 Ni 0.66667 0.33333 0.50000 1.00000
  Ni2 Ni 0.33333 0.66667 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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